2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide

C30H39BrN4O2S — CID 19213272

IUPAC2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
SMILESCc1cc(OCc2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C2CCCCC2)c(C(C)C)cc1Br
InChIInChI=1S/C30H39BrN4O2S/c1-19(2)23-13-9-10-14-26(23)32-29(36)18-38-30-34-33-28(35(30)22-11-7-6-8-12-22)17-37-27-15-21(5)25(31)16-24(27)20(3)4/h9-10,13-16,19-20,22H,6-8,11-12,17-18H2,1-5H3,(H,32,36)
InChIKeyAIRPRXHZNQQJRT-UHFFFAOYSA-N
MW599.64 g/mol
LogP8.41
Rot. Bonds10

About 2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide

2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide (PubChem CID 19213272) has the molecular formula C30H39BrN4O2S and a molecular weight of 599.64 g/mol. Its IUPAC name is 2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
PubChem CID19213272
Molecular FormulaC30H39BrN4O2S
Molecular Weight599.64 g/mol
Exact Mass598.20
IUPAC Name2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
SMILESCc1cc(OCc2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C2CCCCC2)c(C(C)C)cc1Br
InChIInChI=1S/C30H39BrN4O2S/c1-19(2)23-13-9-10-14-26(23)32-29(36)18-38-30-34-33-28(35(30)22-11-7-6-8-12-22)17-37-27-15-21(5)25(31)16-24(27)20(3)4/h9-10,13-16,19-20,22H,6-8,11-12,17-18H2,1-5H3,(H,32,36)
InChIKeyAIRPRXHZNQQJRT-UHFFFAOYSA-N
XLogP8.41
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.64
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide with MolForge

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Related Compounds

2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 19213281
2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 19213280
2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19213271
methyl 4-[[2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19213284
2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 19213301
2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 126179763
2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 126353426
2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 5032011
2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2947078
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 126346026
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 19213013
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 29386468

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide (CID 19213272) is 2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide is Cc1cc(OCc2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C2CCCCC2)c(C(C)C)cc1Br.
What is the InChIKey of 2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
The InChIKey is AIRPRXHZNQQJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BrN4O2S/c1-19(2)23-13-9-10-14-26(23)32-29(36)18-38-30-34-33-28(35(30)22-11-7-6-8-12-22)17-37-27-15-21(5)25(31)16-24(27)20(3)4/h9-10,13-16,19-20,22H,6-8,11-12,17-18H2,1-5H3,(H,32,36).
What are the key properties of 2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide?
2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide has a molecular weight of 599.64 g/mol, XLogP of 8.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 19213272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).